4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C25H25FO3S — CID 118326498

IUPAC4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CCC3)s2)cc1
InChIInChI=1S/C25H25FO3S/c26-20-9-12-22(24-14-13-23(30-24)18-4-2-5-18)19(15-20)16-29-21-10-7-17(8-11-21)3-1-6-25(27)28/h7-15,18H,1-6,16H2,(H,27,28)
InChIKeyDDDHTPDVPOJVLO-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.81
Rot. Bonds9

About 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326498) has the molecular formula C25H25FO3S and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326498
Molecular FormulaC25H25FO3S
Molecular Weight424.54 g/mol
Exact Mass424.15
IUPAC Name4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CCC3)s2)cc1
InChIInChI=1S/C25H25FO3S/c26-20-9-12-22(24-14-13-23(30-24)18-4-2-5-18)19(15-20)16-29-21-10-7-17(8-11-21)3-1-6-25(27)28/h7-15,18H,1-6,16H2,(H,27,28)
InChIKeyDDDHTPDVPOJVLO-UHFFFAOYSA-N
XLogP6.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326498) is 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CCC3)s2)cc1.
What is the InChIKey of 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is DDDHTPDVPOJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3S/c26-20-9-12-22(24-14-13-23(30-24)18-4-2-5-18)19(15-20)16-29-21-10-7-17(8-11-21)3-1-6-25(27)28/h7-15,18H,1-6,16H2,(H,27,28).
What are the key properties of 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5-cyclobutylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).